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

C16H20BrO2PS2 — CID 170190957

IUPAC(2S,3aR,5S,7aR)-2-(4-bromophenoxy)-7a-methyl-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)(Oc3ccc(Br)cc3)S[C@@H]2C1
InChIInChI=1S/C16H20BrO2PS2/c1-11(2)12-8-9-16(3)15(10-12)22-20(21,19-16)18-14-6-4-13(17)5-7-14/h4-7,12,15H,1,8-10H2,2-3H3/t12-,15+,16+,20-/m0/s1
InChIKeyUKQRWTAXCYKGCP-WJBZZZKMSA-N
MW419.35 g/mol
LogP6.32
Rot. Bonds3

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

(2S,3aR,5S,7aR)-2-(4-bromophenoxy)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole (PubChem CID 170190957) has the molecular formula C16H20BrO2PS2 and a molecular weight of 419.35 g/mol. Its IUPAC name is (2S,3aR,5S,7aR)-2-(4-bromophenoxy)-7a-methyl-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,3aR,5S,7aR)-2-(4-bromophenoxy)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole
PubChem CID170190957
Molecular FormulaC16H20BrO2PS2
Molecular Weight419.35 g/mol
Exact Mass417.98
IUPAC Name(2S,3aR,5S,7aR)-2-(4-bromophenoxy)-7a-methyl-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)(Oc3ccc(Br)cc3)S[C@@H]2C1
InChIInChI=1S/C16H20BrO2PS2/c1-11(2)12-8-9-16(3)15(10-12)22-20(21,19-16)18-14-6-4-13(17)5-7-14/h4-7,12,15H,1,8-10H2,2-3H3/t12-,15+,16+,20-/m0/s1
InChIKeyUKQRWTAXCYKGCP-WJBZZZKMSA-N
XLogP6.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,5S,7aR)-2-(4-bromophenoxy)-7a-methyl-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,3aR,5S,7aR)-2-(4-bromophenoxy)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole (CID 170190957) is (2S,3aR,5S,7aR)-2-(4-bromophenoxy)-7a-methyl-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,3aR,5S,7aR)-2-(4-bromophenoxy)-7a-methyl-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,3aR,5S,7aR)-2-(4-bromophenoxy)-7a-methyl-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)(Oc3ccc(Br)cc3)S[C@@H]2C1.
What is the InChIKey of (2S,3aR,5S,7aR)-2-(4-bromophenoxy)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole?
The InChIKey is UKQRWTAXCYKGCP-WJBZZZKMSA-N. The full InChI is InChI=1S/C16H20BrO2PS2/c1-11(2)12-8-9-16(3)15(10-12)22-20(21,19-16)18-14-6-4-13(17)5-7-14/h4-7,12,15H,1,8-10H2,2-3H3/t12-,15+,16+,20-/m0/s1.
What are the key properties of (2S,3aR,5S,7aR)-2-(4-bromophenoxy)-7a-methyl-5-prop-1-en-2-yl-2-sulfanylidene-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]oxathiaphosphole?
(2S,3aR,5S,7aR)-2-(4-bromophenoxy)-7a-methyl-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 419.35 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,5S,7aR)-2-(4-bromophenoxy)-7a-methyl-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 170190957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).