(2S,3aS,5R,7aS)-7a-methyl-2-(2-phenylethynyl)-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole

C18H21OPS2 — CID 168831123

IUPAC(2S,3aS,5R,7aS)-7a-methyl-2-(2-phenylethynyl)-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole
SMILESC=C(C)[C@@H]1CC[C@]2(C)O[P@](=S)(C#Cc3ccccc3)S[C@H]2C1
InChIInChI=1S/C18H21OPS2/c1-14(2)16-9-11-18(3)17(13-16)22-20(21,19-18)12-10-15-7-5-4-6-8-15/h4-8,16-17H,1,9,11,13H2,2-3H3/t16-,17+,18+,20+/m1/s1
InChIKeyJBJUTZDPMBAHMU-LXZJYRNTSA-N
MW348.47 g/mol
LogP5.57
Rot. Bonds1

About (2S,3aS,5R,7aS)-7a-methyl-2-(2-phenylethynyl)-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole

(2S,3aS,5R,7aS)-7a-methyl-2-(2-phenylethynyl)-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole (PubChem CID 168831123) has the molecular formula C18H21OPS2 and a molecular weight of 348.47 g/mol. Its IUPAC name is (2S,3aS,5R,7aS)-7a-methyl-2-(2-phenylethynyl)-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole.

Molecular Properties

Compound Name(2S,3aS,5R,7aS)-7a-methyl-2-(2-phenylethynyl)-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole
PubChem CID168831123
Molecular FormulaC18H21OPS2
Molecular Weight348.47 g/mol
Exact Mass348.08
IUPAC Name(2S,3aS,5R,7aS)-7a-methyl-2-(2-phenylethynyl)-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole
SMILESC=C(C)[C@@H]1CC[C@]2(C)O[P@](=S)(C#Cc3ccccc3)S[C@H]2C1
InChIInChI=1S/C18H21OPS2/c1-14(2)16-9-11-18(3)17(13-16)22-20(21,19-18)12-10-15-7-5-4-6-8-15/h4-8,16-17H,1,9,11,13H2,2-3H3/t16-,17+,18+,20+/m1/s1
InChIKeyJBJUTZDPMBAHMU-LXZJYRNTSA-N
XLogP5.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,5R,7aS)-7a-methyl-2-(2-phenylethynyl)-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole?
The IUPAC name of (2S,3aS,5R,7aS)-7a-methyl-2-(2-phenylethynyl)-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole (CID 168831123) is (2S,3aS,5R,7aS)-7a-methyl-2-(2-phenylethynyl)-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole.
What is the SMILES notation for (2S,3aS,5R,7aS)-7a-methyl-2-(2-phenylethynyl)-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole?
The canonical SMILES for (2S,3aS,5R,7aS)-7a-methyl-2-(2-phenylethynyl)-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole is C=C(C)[C@@H]1CC[C@]2(C)O[P@](=S)(C#Cc3ccccc3)S[C@H]2C1.
What is the InChIKey of (2S,3aS,5R,7aS)-7a-methyl-2-(2-phenylethynyl)-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole?
The InChIKey is JBJUTZDPMBAHMU-LXZJYRNTSA-N. The full InChI is InChI=1S/C18H21OPS2/c1-14(2)16-9-11-18(3)17(13-16)22-20(21,19-18)12-10-15-7-5-4-6-8-15/h4-8,16-17H,1,9,11,13H2,2-3H3/t16-,17+,18+,20+/m1/s1.
What are the key properties of (2S,3aS,5R,7aS)-7a-methyl-2-(2-phenylethynyl)-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole?
(2S,3aS,5R,7aS)-7a-methyl-2-(2-phenylethynyl)-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole has a molecular weight of 348.47 g/mol, XLogP of 5.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,5R,7aS)-7a-methyl-2-(2-phenylethynyl)-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole is sourced from PubChem (CID 168831123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).