(6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine

C16H30OS — CID 170357667

IUPAC(6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
SMILESCCC(C)C1OC(C(C)C)SCC/C=C\CC1C
InChIInChI=1S/C16H30OS/c1-6-13(4)15-14(5)10-8-7-9-11-18-16(17-15)12(2)3/h7-8,12-16H,6,9-11H2,1-5H3/b8-7-
InChIKeyIBYCRWADJKIZNU-FPLPWBNLSA-N
MW270.48 g/mol
LogP5.12
Rot. Bonds3

About (6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine

(6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine (PubChem CID 170357667) has the molecular formula C16H30OS and a molecular weight of 270.48 g/mol. Its IUPAC name is (6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine.

Molecular Properties

Compound Name(6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
PubChem CID170357667
Molecular FormulaC16H30OS
Molecular Weight270.48 g/mol
Exact Mass270.20
IUPAC Name(6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine
SMILESCCC(C)C1OC(C(C)C)SCC/C=C\CC1C
InChIInChI=1S/C16H30OS/c1-6-13(4)15-14(5)10-8-7-9-11-18-16(17-15)12(2)3/h7-8,12-16H,6,9-11H2,1-5H3/b8-7-
InChIKeyIBYCRWADJKIZNU-FPLPWBNLSA-N
XLogP5.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine?
The IUPAC name of (6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine (CID 170357667) is (6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine.
What is the SMILES notation for (6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine?
The canonical SMILES for (6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine is CCC(C)C1OC(C(C)C)SCC/C=C\CC1C.
What is the InChIKey of (6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine?
The InChIKey is IBYCRWADJKIZNU-FPLPWBNLSA-N. The full InChI is InChI=1S/C16H30OS/c1-6-13(4)15-14(5)10-8-7-9-11-18-16(17-15)12(2)3/h7-8,12-16H,6,9-11H2,1-5H3/b8-7-.
What are the key properties of (6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine?
(6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine has a molecular weight of 270.48 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-10-butan-2-yl-9-methyl-2-propan-2-yl-5,8,9,10-tetrahydro-4H-1,3-oxathiecine is sourced from PubChem (CID 170357667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).