(7Z)-2,4-dimethyl-5-propan-2-yl-3,4,5,6-tetrahydro-2H-thiocine

C12H22S — CID 170357842

IUPAC(7Z)-2,4-dimethyl-5-propan-2-yl-3,4,5,6-tetrahydro-2H-thiocine
SMILESCC1CC(C)C(C(C)C)C/C=C\S1
InChIInChI=1S/C12H22S/c1-9(2)12-6-5-7-13-11(4)8-10(12)3/h5,7,9-12H,6,8H2,1-4H3/b7-5-
InChIKeyVFULIJQMQOGVIN-ALCCZGGFSA-N
MW198.38 g/mol
LogP4.32
Rot. Bonds1

About (7Z)-2,4-dimethyl-5-propan-2-yl-3,4,5,6-tetrahydro-2H-thiocine

(7Z)-2,4-dimethyl-5-propan-2-yl-3,4,5,6-tetrahydro-2H-thiocine (PubChem CID 170357842) has the molecular formula C12H22S and a molecular weight of 198.38 g/mol. Its IUPAC name is (7Z)-2,4-dimethyl-5-propan-2-yl-3,4,5,6-tetrahydro-2H-thiocine.

Molecular Properties

Compound Name(7Z)-2,4-dimethyl-5-propan-2-yl-3,4,5,6-tetrahydro-2H-thiocine
PubChem CID170357842
Molecular FormulaC12H22S
Molecular Weight198.38 g/mol
Exact Mass198.14
IUPAC Name(7Z)-2,4-dimethyl-5-propan-2-yl-3,4,5,6-tetrahydro-2H-thiocine
SMILESCC1CC(C)C(C(C)C)C/C=C\S1
InChIInChI=1S/C12H22S/c1-9(2)12-6-5-7-13-11(4)8-10(12)3/h5,7,9-12H,6,8H2,1-4H3/b7-5-
InChIKeyVFULIJQMQOGVIN-ALCCZGGFSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.38
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (7Z)-2,4-dimethyl-5-propan-2-yl-3,4,5,6-tetrahydro-2H-thiocine?
The IUPAC name of (7Z)-2,4-dimethyl-5-propan-2-yl-3,4,5,6-tetrahydro-2H-thiocine (CID 170357842) is (7Z)-2,4-dimethyl-5-propan-2-yl-3,4,5,6-tetrahydro-2H-thiocine.
What is the SMILES notation for (7Z)-2,4-dimethyl-5-propan-2-yl-3,4,5,6-tetrahydro-2H-thiocine?
The canonical SMILES for (7Z)-2,4-dimethyl-5-propan-2-yl-3,4,5,6-tetrahydro-2H-thiocine is CC1CC(C)C(C(C)C)C/C=C\S1.
What is the InChIKey of (7Z)-2,4-dimethyl-5-propan-2-yl-3,4,5,6-tetrahydro-2H-thiocine?
The InChIKey is VFULIJQMQOGVIN-ALCCZGGFSA-N. The full InChI is InChI=1S/C12H22S/c1-9(2)12-6-5-7-13-11(4)8-10(12)3/h5,7,9-12H,6,8H2,1-4H3/b7-5-.
What are the key properties of (7Z)-2,4-dimethyl-5-propan-2-yl-3,4,5,6-tetrahydro-2H-thiocine?
(7Z)-2,4-dimethyl-5-propan-2-yl-3,4,5,6-tetrahydro-2H-thiocine has a molecular weight of 198.38 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-2,4-dimethyl-5-propan-2-yl-3,4,5,6-tetrahydro-2H-thiocine is sourced from PubChem (CID 170357842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).