2,9-dimethyl-3-phosphanyltetracyclo[4.4.0.02,5.07,10]decane-1-thiol

C12H19PS — CID 126549041

IUPAC2,9-dimethyl-3-phosphanyltetracyclo[4.4.0.02,5.07,10]decane-1-thiol
SMILESCC1CC2C1C1(S)C2C2CC(P)C21C
InChIInChI=1S/C12H19PS/c1-5-3-6-9(5)12(14)10(6)7-4-8(13)11(7,12)2/h5-10,14H,3-4,13H2,1-2H3
InChIKeyTUZVCLSYBZGDHB-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.84
Rot. Bonds

About 2,9-dimethyl-3-phosphanyltetracyclo[4.4.0.02,5.07,10]decane-1-thiol

2,9-dimethyl-3-phosphanyltetracyclo[4.4.0.02,5.07,10]decane-1-thiol (PubChem CID 126549041) has the molecular formula C12H19PS and a molecular weight of 226.32 g/mol. Its IUPAC name is 2,9-dimethyl-3-phosphanyltetracyclo[4.4.0.02,5.07,10]decane-1-thiol.

Molecular Properties

Compound Name2,9-dimethyl-3-phosphanyltetracyclo[4.4.0.02,5.07,10]decane-1-thiol
PubChem CID126549041
Molecular FormulaC12H19PS
Molecular Weight226.32 g/mol
Exact Mass226.09
IUPAC Name2,9-dimethyl-3-phosphanyltetracyclo[4.4.0.02,5.07,10]decane-1-thiol
SMILESCC1CC2C1C1(S)C2C2CC(P)C21C
InChIInChI=1S/C12H19PS/c1-5-3-6-9(5)12(14)10(6)7-4-8(13)11(7,12)2/h5-10,14H,3-4,13H2,1-2H3
InChIKeyTUZVCLSYBZGDHB-UHFFFAOYSA-N
XLogP2.84
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methyltricyclo[4.2.0.02,5]octane-1-thiol
CID 167291455
1,2,4,9-tetramethyltetracyclo[6.1.1.02,7.03,6]decane
CID 123168411
1,2,3,9,10-pentamethyltetracyclo[4.4.0.02,5.07,10]decane
CID 123696260
2,5-dimethylbicyclo[2.2.0]hexane
CID 91558991
4-methyltetracyclo[3.3.0.01,6.02,7]octane
CID 123988822
2,3,4,5,11-pentamethylpentacyclo[8.2.1.02,9.03,8.04,7]tridecane
CID 123861218
(1S,5R,6R,7S,8S,12R,13R,14S)-3,10-dimethylhexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadecane-6,7,13,14-tetrol
CID 10709798
1-methyltricyclo[2.1.0.02,5]pentane
CID 86129037
2,2,3-trimethyl-3-(2-methylcyclopropyl)cyclopropan-1-amine
CID 130631379
(1R,2R,4S,5R)-4,5-dimethyltricyclo[4.1.0.02,4]heptane
CID 163487184
(1aR,4aR,7S,7aS,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7,7a,7b-decahydrocyclopropa[e]azulene
CID 171038638
1-(2,3-dimethylbutan-2-yl)-3-methyltricyclo[4.2.0.02,5]octane
CID 123152967

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-3-phosphanyltetracyclo[4.4.0.02,5.07,10]decane-1-thiol?
The IUPAC name of 2,9-dimethyl-3-phosphanyltetracyclo[4.4.0.02,5.07,10]decane-1-thiol (CID 126549041) is 2,9-dimethyl-3-phosphanyltetracyclo[4.4.0.02,5.07,10]decane-1-thiol.
What is the SMILES notation for 2,9-dimethyl-3-phosphanyltetracyclo[4.4.0.02,5.07,10]decane-1-thiol?
The canonical SMILES for 2,9-dimethyl-3-phosphanyltetracyclo[4.4.0.02,5.07,10]decane-1-thiol is CC1CC2C1C1(S)C2C2CC(P)C21C.
What is the InChIKey of 2,9-dimethyl-3-phosphanyltetracyclo[4.4.0.02,5.07,10]decane-1-thiol?
The InChIKey is TUZVCLSYBZGDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19PS/c1-5-3-6-9(5)12(14)10(6)7-4-8(13)11(7,12)2/h5-10,14H,3-4,13H2,1-2H3.
What are the key properties of 2,9-dimethyl-3-phosphanyltetracyclo[4.4.0.02,5.07,10]decane-1-thiol?
2,9-dimethyl-3-phosphanyltetracyclo[4.4.0.02,5.07,10]decane-1-thiol has a molecular weight of 226.32 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-3-phosphanyltetracyclo[4.4.0.02,5.07,10]decane-1-thiol is sourced from PubChem (CID 126549041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).