(E)-1,2-bis(1-adamantyl)-2-methylsulfanylethenethiol

C23H34S2 — CID 15352068

IUPAC(E)-1,2-bis(1-adamantyl)-2-methylsulfanylethenethiol
SMILESCS/C(=C(/S)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H34S2/c1-25-21(23-11-17-5-18(12-23)7-19(6-17)13-23)20(24)22-8-14-2-15(9-22)4-16(3-14)10-22/h14-19,24H,2-13H2,1H3/b21-20+
InChIKeyLDVGGUMHCUKSKQ-QZQOTICOSA-N
MW374.66 g/mol
LogP6.92
Rot. Bonds3

About (E)-1,2-bis(1-adamantyl)-2-methylsulfanylethenethiol

(E)-1,2-bis(1-adamantyl)-2-methylsulfanylethenethiol (PubChem CID 15352068) has the molecular formula C23H34S2 and a molecular weight of 374.66 g/mol. Its IUPAC name is (E)-1,2-bis(1-adamantyl)-2-methylsulfanylethenethiol.

Molecular Properties

Compound Name(E)-1,2-bis(1-adamantyl)-2-methylsulfanylethenethiol
PubChem CID15352068
Molecular FormulaC23H34S2
Molecular Weight374.66 g/mol
Exact Mass374.21
IUPAC Name(E)-1,2-bis(1-adamantyl)-2-methylsulfanylethenethiol
SMILESCS/C(=C(/S)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H34S2/c1-25-21(23-11-17-5-18(12-23)7-19(6-17)13-23)20(24)22-8-14-2-15(9-22)4-16(3-14)10-22/h14-19,24H,2-13H2,1H3/b21-20+
InChIKeyLDVGGUMHCUKSKQ-QZQOTICOSA-N
XLogP6.92
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.66
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1,2-bis(1-adamantyl)-2-methylsulfanylethenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-Diadamantyl-1,3-dithiol-2-thione
CID 15352070
1-[(Z)-2-(1-adamantyl)-1-methylsulfanylethenyl]adamantane
CID 15352066
2-(1-Adamantyl)-3-tert-butyl-1-methylthiiren-1-ium
CID 16709087
(Z)-1,2-bis(1-adamantyl)ethenethiol
CID 101759479

Frequently Asked Questions

What is the IUPAC name of (E)-1,2-bis(1-adamantyl)-2-methylsulfanylethenethiol?
The IUPAC name of (E)-1,2-bis(1-adamantyl)-2-methylsulfanylethenethiol (CID 15352068) is (E)-1,2-bis(1-adamantyl)-2-methylsulfanylethenethiol.
What is the SMILES notation for (E)-1,2-bis(1-adamantyl)-2-methylsulfanylethenethiol?
The canonical SMILES for (E)-1,2-bis(1-adamantyl)-2-methylsulfanylethenethiol is CS/C(=C(/S)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-1,2-bis(1-adamantyl)-2-methylsulfanylethenethiol?
The InChIKey is LDVGGUMHCUKSKQ-QZQOTICOSA-N. The full InChI is InChI=1S/C23H34S2/c1-25-21(23-11-17-5-18(12-23)7-19(6-17)13-23)20(24)22-8-14-2-15(9-22)4-16(3-14)10-22/h14-19,24H,2-13H2,1H3/b21-20+.
What are the key properties of (E)-1,2-bis(1-adamantyl)-2-methylsulfanylethenethiol?
(E)-1,2-bis(1-adamantyl)-2-methylsulfanylethenethiol has a molecular weight of 374.66 g/mol, XLogP of 6.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,2-bis(1-adamantyl)-2-methylsulfanylethenethiol is sourced from PubChem (CID 15352068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).